4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide

C17H15F2N3O4S2 — CID 11796738

IUPAC4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F2N3O4S2/c1-27(23,24)13-6-2-11(3-7-13)16-10-15(17(18)19)21-22(16)12-4-8-14(9-5-12)28(20,25)26/h2-10,17H,1H3,(H2,20,25,26)
InChIKeyWQKRRUDWJUIGNO-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.53
Rot. Bonds5

About 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide

4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 11796738) has the molecular formula C17H15F2N3O4S2 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID11796738
Molecular FormulaC17H15F2N3O4S2
Molecular Weight427.45 g/mol
Exact Mass427.05
IUPAC Name4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F2N3O4S2/c1-27(23,24)13-6-2-11(3-7-13)16-10-15(17(18)19)21-22(16)12-4-8-14(9-5-12)28(20,25)26/h2-10,17H,1H3,(H2,20,25,26)
InChIKeyWQKRRUDWJUIGNO-UHFFFAOYSA-N
XLogP2.53
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide (CID 11796738) is 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is WQKRRUDWJUIGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O4S2/c1-27(23,24)13-6-2-11(3-7-13)16-10-15(17(18)19)21-22(16)12-4-8-14(9-5-12)28(20,25)26/h2-10,17H,1H3,(H2,20,25,26).
What are the key properties of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide?
4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 427.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11796738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).